A Fourier-Coefficient Based Solution of an Optimal Control Problem in Quantum Chemistry

Katharina Kormann (), Sverker Holmgren and Hans O. Karlsson
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Katharina Kormann: Uppsala University
Sverker Holmgren: Uppsala University
Hans O. Karlsson: Uppsala University

Journal of Optimization Theory and Applications, 2010, vol. 147, issue 3, No 6, 506 pages

Abstract: Abstract We consider an optimal control problem for the time-dependent Schrödinger equation modeling molecular dynamics. The dynamics can be steered by interactions with a tuned laser field. The problem of designing an optimal field can be posed as an optimal control problem. We reformulate the optimization problem by using a Fourier transform of the electric field, and narrow the frequency band. The resulting problem is less memory intense, and can be solved with a superlinearly convergent quasi-Newton method. We show computational results for a Raman-transition example and give numerical evidence that our method can outperform the standard monotonically convergent algorithm.

Keywords: Quantum optimal control; Schrödinger equation; BFGS (search for similar items in EconPapers)
Date: 2010
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Citations: View citations in EconPapers (1)

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DOI: 10.1007/s10957-010-9735-9

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